Cyclic Voltammograms from First Principles

Gustav Karlberg, Thomas Jaramillo, Egill Skulason, Jan Rossmeisl, Thomas Bligaard, Jens Kehlet Nørskov

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Cyclic voltammetry is a fundamental experimental tool for characterizing electrochemical surfaces. Whereas cyclic voltammetry is widely used within the field of electrochemistry, a way to quantitatively and directly relate the cyclic voltammogram to ab initio calculations has been lacking, even for the simple case of electroadsorption and desorption of H. In the following we derive the cyclic voltammogram for H adsorption and desorption on Pt(111) and Pt(100) based solely on density functional theory calculations and standard molecular tables. The method will also be extended to include the potential dependence of the OH coverage during electrochemical water splitting on Pt(111) and Pt3Ni(111).
Original languageEnglish
JournalE C S Transactions
Issue number1
Pages (from-to)759-768
Publication statusPublished - 2007
EventECS Meeting : Proton Exchange Membrane Fuel Cells 7 - Washington, DC
Duration: 1 Jan 2007 → …
Conference number: 212th


ConferenceECS Meeting : Proton Exchange Membrane Fuel Cells 7
CityWashington, DC
Period01/01/2007 → …

Bibliographical note

Copyright The Electrochemical Society, Inc. [2007]. All rights reserved. Except as provided under U.S. copyright law, this work may not be reproduced, resold, distributed, or modified without the express permission of The Electrochemical Society (ECS).


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